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Molecule
Methyl 1,6-Dihydro-6-Oxo-5-Pyrimidinecarboxylate
CAS: 4774-35-0 · C6H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4774-35-0
- Molecular Formula
- C6H6N2O3
- Molecular Mass
- 154.13 g/mol
Identifiers
CAS Registry Number
4774-35-0
SMILES
COC(=O)c1cncnc1O
InChI Key
KFWOVXLWAGKILN-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O3/c1-11-6(10)4-2-7-3-8-5(4)9/h2-3H,1H3,(H,7,8,9)
Names and Synonyms
- Methyl 1,6-Dihydro-6-Oxo-5-Pyrimidinecarboxylate Synonym
- 5-Pyrimidinecarboxylic acid, 1,6-dihydro-6-oxo-, methyl ester Synonym
- 5-Pyrimidinecarboxylic acid, 4-hydroxy-, methyl ester Synonym
- 5-Pyrimidinecarboxylic acid, 1,4-dihydro-4-oxo-, methyl ester Synonym
- Methyl 1,6-dihydro-6-oxo-5-pyrimidinecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.13 g/mol | CAS Common Chemistry |
| 154.125 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CN=CNC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O3/c1-11-6(10)4-2-7-3-8-5(4)9/h2-3H,1H3,(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=KFWOVXLWAGKILN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209-210 °C | CAS Common Chemistry |
| Name | Methyl 1,6-dihydro-6-oxo-5-pyrimidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.31 Ų | RDKit |
| 71.25 Ų | chempirical lib | |
| LogP | -0.03120000000000006 | RDKit |
| -0.0312 | RDKit | |
| Molar Refractivity | 35.0363 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 154.037842052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 154.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O3.
